1-[4-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea

C17H29N3O — CID 61471631

IUPAC1-[4-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea
SMILESCC(C)CCCC(C)NC(=O)Nc1ccc(C(C)N)cc1
InChIInChI=1S/C17H29N3O/c1-12(2)6-5-7-13(3)19-17(21)20-16-10-8-15(9-11-16)14(4)18/h8-14H,5-7,18H2,1-4H3,(H2,19,20,21)
InChIKeyGHBIPMZPBRCVIE-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.04
Rot. Bonds7

About 1-[4-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea

1-[4-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea (PubChem CID 61471631) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea
PubChem CID61471631
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name1-[4-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea
SMILESCC(C)CCCC(C)NC(=O)Nc1ccc(C(C)N)cc1
InChIInChI=1S/C17H29N3O/c1-12(2)6-5-7-13(3)19-17(21)20-16-10-8-15(9-11-16)14(4)18/h8-14H,5-7,18H2,1-4H3,(H2,19,20,21)
InChIKeyGHBIPMZPBRCVIE-UHFFFAOYSA-N
XLogP4.04
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea
CID 61471630
1-[4-(1-aminoethyl)phenyl]-3-(4-methoxybutan-2-yl)urea
CID 64606150
1-[4-(1-aminoethyl)phenyl]-3-propan-2-ylurea
CID 43208686
5-[(4-propan-2-ylphenyl)carbamoylamino]hexanoic acid
CID 82847921
methyl 2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-3-methylbutanoate
CID 61340214
1-[4-(1-aminoethyl)phenyl]-3-(4-chlorophenyl)urea
CID 61342206
1-[4-(1-aminoethyl)phenyl]-3-(4-bromophenyl)urea
CID 61340372
N-butan-2-yl-4-(5-methylhexan-2-ylcarbamoylamino)benzamide
CID 60569862
4-(1-aminoethyl)-N-(6-methylheptan-2-yl)benzenesulfonamide
CID 61470980
1-(4-hydroxyphenyl)-3-octatriacontan-2-ylurea
CID 70999279
1-[3-(1-aminoethyl)phenyl]-3-(4-methylpentan-2-yl)urea
CID 61341307
1-[4-(1-aminoethyl)phenyl]-3-(3-methylsulfanylpropyl)urea
CID 63963555

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea?
The IUPAC name of 1-[4-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea (CID 61471631) is 1-[4-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea.
What is the SMILES notation for 1-[4-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea?
The canonical SMILES for 1-[4-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea is CC(C)CCCC(C)NC(=O)Nc1ccc(C(C)N)cc1.
What is the InChIKey of 1-[4-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea?
The InChIKey is GHBIPMZPBRCVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-12(2)6-5-7-13(3)19-17(21)20-16-10-8-15(9-11-16)14(4)18/h8-14H,5-7,18H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[4-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea?
1-[4-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea has a molecular weight of 291.44 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea is sourced from PubChem (CID 61471631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).